3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one

C23H31N6O2+ — CID 6970920

IUPAC3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)[NH+]3CCOCC3)cc12
InChIInChI=1S/C23H30N6O2/c1-15-8-9-16(2)20-18(15)14-19(23(30)24-20)21(28-10-12-31-13-11-28)22-25-26-27-29(22)17-6-4-3-5-7-17/h8-9,14,17,21H,3-7,10-13H2,1-2H3,(H,24,30)/p+1
InChIKeyUZIPHBAOKNGAAY-UHFFFAOYSA-O
MW423.54 g/mol
LogP1.64
Rot. Bonds4

About 3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 6970920) has the molecular formula C23H31N6O2+ and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID6970920
Molecular FormulaC23H31N6O2+
Molecular Weight423.54 g/mol
Exact Mass423.25
IUPAC Name3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)[NH+]3CCOCC3)cc12
InChIInChI=1S/C23H30N6O2/c1-15-8-9-16(2)20-18(15)14-19(23(30)24-20)21(28-10-12-31-13-11-28)22-25-26-27-29(22)17-6-4-3-5-7-17/h8-9,14,17,21H,3-7,10-13H2,1-2H3,(H,24,30)/p+1
InChIKeyUZIPHBAOKNGAAY-UHFFFAOYSA-O
XLogP1.64
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(S)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one
CID 6970918
3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 6970469
3-[(R)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one
CID 6970526
3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1148810
3-[(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3176800
3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 6971671
3-[[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3176816
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 100860327
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 7130036
3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 6970411
3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 6970412
3-[(1-cyclopentyltetrazol-5-yl)-(2-methyl-2,3-dihydroindol-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3176792

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one (CID 6970920) is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)[NH+]3CCOCC3)cc12.
What is the InChIKey of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is UZIPHBAOKNGAAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N6O2/c1-15-8-9-16(2)20-18(15)14-19(23(30)24-20)21(28-10-12-31-13-11-28)22-25-26-27-29(22)17-6-4-3-5-7-17/h8-9,14,17,21H,3-7,10-13H2,1-2H3,(H,24,30)/p+1.
What are the key properties of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 423.54 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 6970920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).